(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile

C9H6ClNO2S — CID 22243769

IUPAC(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
SMILESN#C/C(=C\Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6ClNO2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H/b9-6+
InChIKeyDNNGLRHRWXKBAZ-RMKNXTFCSA-N
MW227.67 g/mol
LogP2.06
Rot. Bonds2

About (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile (PubChem CID 22243769) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
PubChem CID22243769
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
SMILESN#C/C(=C\Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6ClNO2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H/b9-6+
InChIKeyDNNGLRHRWXKBAZ-RMKNXTFCSA-N
XLogP2.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile (CID 22243769) is (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile is N#C/C(=C\Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile?
The InChIKey is DNNGLRHRWXKBAZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H/b9-6+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile has a molecular weight of 227.67 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile is sourced from PubChem (CID 22243769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).